Double pentavalent pnictogen-bonding interactions in the homodimers of pnictogenoxide species: CSD search and theoretical study
文献类型：期刊论文
| 作者 | Ren, Bohui1; Shi, Yulong2; Lu, Yunxiang1; Xu, Zhijian2 ; Liu, Honglai1
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| 刊名 | COMPUTATIONAL AND THEORETICAL CHEMISTRY
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| 出版日期 | 2022-03-01 |
| 卷号 | 1209页码:8 |
| 关键词 | pentavalent PnB interactions Crystallographic search Homodimers Theoretical |
| ISSN号 | 2210-271X |
| DOI | 10.1016/j.comptc.2022.113636 |
| 通讯作者 | Lu, Yunxiang(yxlu@ecust.edu.cn) |
| 英文摘要 | Hypervalent pnictogen bonding (PnB) involving a pnictogen(V) atom as an electrophilic center has attracted far less interest to date compared with conventional trivalent PnB. In this work, we firstly collected a number of crystal structures, which contain a four-membered interaction motif with two pentavalent Pn center dot center dot center dot O contacts in the dimer units, from the Cambridge Structural Database. Then, a set of homodimers of pnictogenoxide species were selected to model such interactions detected in the crystals. Double pentavalent PnBs are principally electrostatic in character and strengthen with the increasing atomic polarizability of pnictogens. Particularly, a two parameter model containing the electrostatic potential maxima of the Pn atoms and the minima of the O atoms was established to predict the strength of these interactions. The introduction of powerful electron withdrawing substituents into the scaffold leads to much enhanced double PnBs, as a result of the pronounced influence of these substituents on the o-hole intensity of pnictogens. |
| WOS关键词 | SIGMA-HOLE INTERACTIONS ; PNICOGEN-BONDED COMPLEXES ; NONCOVALENT INTERACTIONS ; CRYSTAL-STRUCTURES ; HALOGEN ; HYDROGEN ; CL ; COMPETITION ; CHEMISTRY ; CHARGE |
| 资助项目 | National Natural Science Foundation of China[22078085] |
| WOS研究方向 | Chemistry |
| 语种 | 英语 |
| WOS记录号 | WOS:000788748600003 |
| 出版者 | ELSEVIER |
| 源URL | [http://119.78.100.183/handle/2S10ELR8/299551]  |
| 专题 | 中国科学院上海药物研究所 |
| 通讯作者 | Lu, Yunxiang |
| 作者单位 | 1.East China Univ Sci & Technol, Sch Chem & Mol Engn, Key Lab Adv Mat, Shanghai 200237, Peoples R China 2.Chinese Acad Sci, Drug Discovery & Design Ctr, Shanghai Inst Mat Med, Shanghai 201203, Peoples R China |
| 推荐引用方式 GB/T 7714 | Ren, Bohui,Shi, Yulong,Lu, Yunxiang,et al. Double pentavalent pnictogen-bonding interactions in the homodimers of pnictogenoxide species: CSD search and theoretical study[J]. COMPUTATIONAL AND THEORETICAL CHEMISTRY,2022,1209:8. |
| APA | Ren, Bohui,Shi, Yulong,Lu, Yunxiang,Xu, Zhijian,&Liu, Honglai.(2022).Double pentavalent pnictogen-bonding interactions in the homodimers of pnictogenoxide species: CSD search and theoretical study.COMPUTATIONAL AND THEORETICAL CHEMISTRY,1209,8. |
| MLA | Ren, Bohui,et al."Double pentavalent pnictogen-bonding interactions in the homodimers of pnictogenoxide species: CSD search and theoretical study".COMPUTATIONAL AND THEORETICAL CHEMISTRY 1209(2022):8. |
入库方式： OAI收割
来源：上海药物研究所
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